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Title: Materials Data on Li2Ti3O7 by Materials Project

Abstract

Li2Ti3O7 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.66 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.68 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Ti–O bond distances ranging from 1.82–2.24 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–26°. There are a spread of Ti–O bond distances ranging from 1.80–2.20 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt anglesmore » range from 15–31°. There are a spread of Ti–O bond distances ranging from 1.71–2.34 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with three equivalent OLi3Ti2 trigonal bipyramids, corners with two equivalent OTi4 trigonal pyramids, and edges with two equivalent OTi4 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+ and four Ti4+ atoms. In the third O2- site, O2- is bonded in a see-saw-like geometry to two equivalent Li1+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+ and three Ti4+ atoms. In the fifth O2- site, O2- is bonded to three equivalent Li1+ and two Ti4+ atoms to form OLi3Ti2 trigonal bipyramids that share corners with two equivalent OLi3Ti2 trigonal bipyramids, corners with three equivalent OTi4 trigonal pyramids, and edges with two equivalent OLi3Ti2 trigonal bipyramids. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to three Li1+ and one Ti4+ atom.« less

Publication Date:
Other Number(s):
mp-770700
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li2Ti3O7; Li-O-Ti
OSTI Identifier:
1300028
DOI:
10.17188/1300028

Citation Formats

The Materials Project. Materials Data on Li2Ti3O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1300028.
The Materials Project. Materials Data on Li2Ti3O7 by Materials Project. United States. doi:10.17188/1300028.
The Materials Project. 2020. "Materials Data on Li2Ti3O7 by Materials Project". United States. doi:10.17188/1300028. https://www.osti.gov/servlets/purl/1300028. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1300028,
title = {Materials Data on Li2Ti3O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2Ti3O7 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.66 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.68 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Ti–O bond distances ranging from 1.82–2.24 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–26°. There are a spread of Ti–O bond distances ranging from 1.80–2.20 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–31°. There are a spread of Ti–O bond distances ranging from 1.71–2.34 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with three equivalent OLi3Ti2 trigonal bipyramids, corners with two equivalent OTi4 trigonal pyramids, and edges with two equivalent OTi4 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+ and four Ti4+ atoms. In the third O2- site, O2- is bonded in a see-saw-like geometry to two equivalent Li1+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+ and three Ti4+ atoms. In the fifth O2- site, O2- is bonded to three equivalent Li1+ and two Ti4+ atoms to form OLi3Ti2 trigonal bipyramids that share corners with two equivalent OLi3Ti2 trigonal bipyramids, corners with three equivalent OTi4 trigonal pyramids, and edges with two equivalent OLi3Ti2 trigonal bipyramids. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to three Li1+ and one Ti4+ atom.},
doi = {10.17188/1300028},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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